el1:  Fe
struct:  bcc
lp:  2.851
ecoh:  4.28
surf:  100
size:  (1.0, 1.0, 7.0)
vacuum:  4.0
orig
n1: 7
ene1: -28.709127
ene1pa: -4.10130385714
esub: -4.28
sarea1:  8.128201
esurff1:  1232.81850749  mJ/m^2
relaxed
ene2m: -28.720347
ene2mpa: -4.10290671429
sarea2:  8.128201
esurff2m:  1221.76045152  mJ/m^2
